3-methyl-1-[2-(oxolan-2-ylmethoxy)phenyl]-3-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}urea

• ChemBase编号: 641096
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)Nc1c(OCC2OCCC2)cccc1)C
• Canonical SMILES: O=C(N(Cc1nncn1C(C)C)C)Nc1ccccc1OCC1CCCO1
• InChI: InChI=1S/C19H27N5O3/c1-14(2)24-13-20-22-18(24)11-23(3)19(25)21-16-8-4-5-9-17(16)27-12-15-7-6-10-26-15/h4-5,8-9,13-15H,6-7,10-12H2,1-3H3,(H,21,25)
• InChIKey: VZGNEXSFBKRVKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[2-(oxolan-2-ylmethoxy)phenyl]-3-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}urea
• IUPAC传统名: 3-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-3-methyl-1-[2-(oxolan-2-ylmethoxy)phenyl]urea
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-N'-[2-(tetrahydrofuran-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.85615
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3013451
• LogD (pH = 7.4): 1.3014417
• Log P: 1.3014575
• 摩尔折射率: 105.2837 cm^3
• 极化性: 39.03615 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.69
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7